2,5-Dihydroxyterephthalic Acid - ≥98%(HPLC) , CAS No.610-92-4

CAS: 610-92-4 Cat. No.: D134233 Formula: C₈H₆O₆ Molecular Weight: 198.13 Beilstein Registry Number: 10(4)2284 EC Number: 210-239-4

GRADE & PURITY ≥98%(HPLC)

Synonyms

2,5-Dihydroxyterephthalic Acid, 98+ Percent | AKOS015917236 | 1, 2,5-dihydroxy- | DTXSID30209867 | 1,4-Benzenedicarboxylic acid, 2,5-dihydroxy- | BDBM50521008 | SY037076 | BCP15405 | EN300-154440 | 2,5-dihydroxyterephthalicacid | 2,5-Dihydroxyterephthalic

Storage

Room temperature

Shipped In

Normal

Overview

Product Description：

2,5-dihydroxyterephthalic acid (DHTA)is prepared by bromine/sulphuric acid mediated aromatization of diethyl succinoylsucinate, followed by hydrolysis.

Product Application：
Employed as an important intermediate for raw material and intermediate used in organic synthesis agrochemical, pharmaceutical and dyestuff field.

Specifications

Synonyms

2,5-Dihydroxyterephthalic Acid, 98+ Percent | AKOS015917236 | 1, 2,5-dihydroxy- | DTXSID30209867 | 1,4-Benzenedicarboxylic acid, 2,5-dihydroxy- | BDBM50521008 | SY037076 | BCP15405 | EN300-154440 | 2,5-dihydroxyterephthalicacid | 2,5-Dihydroxyterephthalic

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

Pubchem Sid

488184227

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488184227

Canonical Smiles

C1=C(C(=CC(=C1O)C(=O)O)O)C(=O)O

IUPAC Name

2,5-dihydroxyterephthalic acid

InChIKey

OYFRNYNHAZOYNF-UHFFFAOYSA-N

INCHI

1S/C8H6O6/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)

Isomeric SMILES

C1=C(C(=CC(=C1O)C(=O)O)O)C(=O)O

Molecular Weight

198.13

Beilstein

10(4)2284

Reaxy-Rn

2696052

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2696052&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Phthalic acid and derivatives
          • Level6 P-phthalic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Phthalic acid and derivatives
• Direct Parent: P-phthalic acid and derivatives
• Alternative Parents: Salicylic acids Benzoic acids Hydroquinones Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Dicarboxylic acids and derivatives Vinylogous acids Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Para_phthalic_acid - Dihydroxybenzoic acid - Salicylic acid - Salicylic acid or derivatives - Hydroxybenzoic acid - Benzoic acid - Benzoyl - Hydroquinone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Dicarboxylic acid or derivatives - Vinylogous acid - Carboxylic acid derivative - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-phthalic acid and derivatives. These are compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 4.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BCHE Tclin Butyrylcholinesterase (7174 Activities)

Discover Target: BCHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

APP Tclin Amyloid-beta A4 protein (8510 Activities)

Discover Target: APP

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in hot dimethylformamide.
• x_melt_point_char: 339°C
• Molecular Weight: 198.130 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 198.016 Da
• Monoisotopic Mass: 198.016 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 224.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1